[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone

C22H19ClN8O3 — CID 41245481

IUPAC[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1
InChIInChI=1S/C22H19ClN8O3/c23-17-7-6-16(12-18(17)31(33)34)22(32)29-10-8-28(9-11-29)20-19-21(25-14-24-20)30(27-26-19)13-15-4-2-1-3-5-15/h1-7,12,14H,8-11,13H2
InChIKeyFNNPBCKJTXFJLO-UHFFFAOYSA-N
MW478.90 g/mol
LogP2.79
Rot. Bonds5

About [4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone

[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone (PubChem CID 41245481) has the molecular formula C22H19ClN8O3 and a molecular weight of 478.90 g/mol. Its IUPAC name is [4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone
PubChem CID41245481
Molecular FormulaC22H19ClN8O3
Molecular Weight478.90 g/mol
Exact Mass478.13
IUPAC Name[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1
InChIInChI=1S/C22H19ClN8O3/c23-17-7-6-16(12-18(17)31(33)34)22(32)29-10-8-28(9-11-29)20-19-21(25-14-24-20)30(27-26-19)13-15-4-2-1-3-5-15/h1-7,12,14H,8-11,13H2
InChIKeyFNNPBCKJTXFJLO-UHFFFAOYSA-N
XLogP2.79
TPSA123.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.90
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 41245466
[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 41245461
[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(2-iodophenyl)methanone
CID 16811420
methyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate
CID 41245580
[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 41245557
(4-chloro-3-nitrophenyl)-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 108749471
(2S)-1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 41245521
3-benzyl-7-(4-methylpiperazin-1-yl)triazolo[4,5-d]pyrimidine
CID 1446155
(2-benzyl-4,5-dihydroimidazol-1-yl)-(4-chloro-3-nitrophenyl)methanone
CID 3423787
7-[4-(benzenesulfonyl)piperazin-1-yl]-3-benzyltriazolo[4,5-d]pyrimidine
CID 26844974
(4-chloro-3-nitrophenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121058158
(2S)-1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-phenoxypropan-1-one
CID 41245495

Frequently Asked Questions

What is the IUPAC name of [4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone?
The IUPAC name of [4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone (CID 41245481) is [4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone.
What is the SMILES notation for [4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone?
The canonical SMILES for [4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone is O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1.
What is the InChIKey of [4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone?
The InChIKey is FNNPBCKJTXFJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN8O3/c23-17-7-6-16(12-18(17)31(33)34)22(32)29-10-8-28(9-11-29)20-19-21(25-14-24-20)30(27-26-19)13-15-4-2-1-3-5-15/h1-7,12,14H,8-11,13H2.
What are the key properties of [4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone?
[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone has a molecular weight of 478.90 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone is sourced from PubChem (CID 41245481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).